3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione

C17H20BrNO2 — CID 69449764

IUPAC3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione
SMILESCCc1cc(C)cc(Br)c1C1C(=O)NC(C)(C2CC2)C1=O
InChIInChI=1S/C17H20BrNO2/c1-4-10-7-9(2)8-12(18)13(10)14-15(20)17(3,11-5-6-11)19-16(14)21/h7-8,11,14H,4-6H2,1-3H3,(H,19,21)
InChIKeyCSGGPFBLGGNZCJ-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.27
Rot. Bonds3

About 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione

3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione (PubChem CID 69449764) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione
PubChem CID69449764
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione
SMILESCCc1cc(C)cc(Br)c1C1C(=O)NC(C)(C2CC2)C1=O
InChIInChI=1S/C17H20BrNO2/c1-4-10-7-9(2)8-12(18)13(10)14-15(20)17(3,11-5-6-11)19-16(14)21/h7-8,11,14H,4-6H2,1-3H3,(H,19,21)
InChIKeyCSGGPFBLGGNZCJ-UHFFFAOYSA-N
XLogP3.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione?
The IUPAC name of 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione (CID 69449764) is 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione?
The canonical SMILES for 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione is CCc1cc(C)cc(Br)c1C1C(=O)NC(C)(C2CC2)C1=O.
What is the InChIKey of 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione?
The InChIKey is CSGGPFBLGGNZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-4-10-7-9(2)8-12(18)13(10)14-15(20)17(3,11-5-6-11)19-16(14)21/h7-8,11,14H,4-6H2,1-3H3,(H,19,21).
What are the key properties of 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione?
3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione has a molecular weight of 350.26 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-ethyl-4-methylphenyl)-5-cyclopropyl-5-methylpyrrolidine-2,4-dione is sourced from PubChem (CID 69449764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).